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"created_at": "2022-09-04T14:36:50.030401Z",
"updated_at": "2022-09-04T14:36:50.030418Z",
"structure_string": "Ba6 Ru3 Cl2 O12\n1.0\n2.931285 -5.077134 -0.000000\n2.931285 5.077134 0.000000\n0.000000 0.000000 15.027743\nBa Ru Cl O\n6 3 2 12\ndirect\n0.666666 0.333332 0.637080 Ba\n0.333332 0.666666 0.362920 Ba\n0.333332 0.666666 0.785374 Ba\n0.666666 0.333332 0.920936 Ba\n0.333332 0.666666 0.079064 Ba\n0.666666 0.333332 0.214626 Ba\n0.000000 0.000000 0.172863 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.827137 Ru\n0.333332 0.666666 0.576480 Cl\n0.666666 0.333332 0.423520 Cl\n0.159512 0.319024 0.238456 O\n0.159511 0.840487 0.238456 O\n0.844263 0.155735 0.081592 O\n0.840487 0.159511 0.761544 O\n0.155735 0.844263 0.918408 O\n0.840487 0.680975 0.761544 O\n0.155735 0.311471 0.918408 O\n0.844263 0.688527 0.081592 O\n0.688527 0.844263 0.918408 O\n0.680975 0.840487 0.238456 O\n0.311471 0.155735 0.081592 O\n0.319024 0.159512 0.761544 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ba",
"Ru",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-Ru",
"density": 5.160426439209536,
"density_atomic": 0.051419447945640795,
"volume": 447.3015739942397,
"volume_molar": 11.71179582940377,
"formula_full": "Ba6 Ru3 Cl2 O12",
"formula_reduced": "Ba6Ru3(ClO6)2",
"formula_anonymous": "A2B3C6D12",
"energy_above_hull": 2.180790758913043,
"spacegroup": 164
}
]
}